3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanamide

• ChemBase编号: 741000
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: c1(n(nnn1)CCC(=O)NCCN1Cc2c(CC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H29N7O2/c28-20(21-7-10-25-8-5-17-3-1-2-4-18(17)15-25)6-9-27-19(22-23-24-27)16-26-11-13-29-14-12-26/h1-4H,5-16H2,(H,21,28)
• InChIKey: LFBXXHSRBRVBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.523279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2064872
• LogD (pH = 7.4): -0.43965632
• Log P: 0.06351011
• 摩尔折射率: 123.923 cm^3
• 极化性: 42.359997 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.5
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8